1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine

C23H35N5O2 — CID 111580833

IUPAC1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C23H35N5O2/c1-5-24-22(25-14-18-15-27-28(2)16-18)26-17-23(11-7-6-8-12-23)19-9-10-20(29-3)21(13-19)30-4/h9-10,13,15-16H,5-8,11-12,14,17H2,1-4H3,(H2,24,25,26)
InChIKeyOBVMPFSGBUOHOG-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.39
Rot. Bonds8

About 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111580833) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111580833
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1
InChIInChI=1S/C23H35N5O2/c1-5-24-22(25-14-18-15-27-28(2)16-18)26-17-23(11-7-6-8-12-23)19-9-10-20(29-3)21(13-19)30-4/h9-10,13,15-16H,5-8,11-12,14,17H2,1-4H3,(H2,24,25,26)
InChIKeyOBVMPFSGBUOHOG-UHFFFAOYSA-N
XLogP3.39
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111581035
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581034
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637119
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111200832
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111656100
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423
1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706337
N-[5-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111852924

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111580833) is 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(C)c1)NCC1(c2ccc(OC)c(OC)c2)CCCCC1.
What is the InChIKey of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is OBVMPFSGBUOHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-5-24-22(25-14-18-15-27-28(2)16-18)26-17-23(11-7-6-8-12-23)19-9-10-20(29-3)21(13-19)30-4/h9-10,13,15-16H,5-8,11-12,14,17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 413.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111580833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).